CID 135429690

Chembl212430

Structural Information

Molecular Formula
C18H14F2N2OS
SMILES
CC1=C(N=C(NC1=O)SC2=CC=CC=C2)CC3=C(C=CC=C3F)F
InChI
InChI=1S/C18H14F2N2OS/c1-11-16(10-13-14(19)8-5-9-15(13)20)21-18(22-17(11)23)24-12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H,21,22,23)
InChIKey
ROMCAYZHJKGTLM-UHFFFAOYSA-N
Compound name
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-phenylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

344.0795 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.08678 176.3
[M+Na]+ 367.06872 187.4
[M-H]- 343.07222 180.3
[M+NH4]+ 362.11332 187.1
[M+K]+ 383.04266 178.4
[M+H-H2O]+ 327.07676 165.1
[M+HCOO]- 389.07770 189.7
[M+CH3COO]- 403.09335 186.4
[M+Na-2H]- 365.05417 176.6
[M]+ 344.07895 176.1
[M]- 344.08005 176.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.